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A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: molecular structures with product properties.In this paper, a framework combining quantum mechanics and quantitative structure-property relationshipis established for fast molecular property predictions, such as activity coefficient, and so forth.experimental data), which are stored in a database and further provided for the developments of quantitative structure-propertyThe whole framework has been carried out within a molecular property prediction toolbox.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction    

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Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Frontiers of Chemical Science and Engineering 2023, Volume 18, Issue 1, doi: 10.1007/s11705-023-2375-z

Abstract: > structures and the pyrolysis performance of decalin, which provides a better understanding of the structure-activity

Keywords： endothermic fuel     decalin     pyrolysis     heat sink     molecular structure    

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A dream of flotation reagents—study on relationship between structure and property of flotation reagentsand molecular design

Wang Dianzuo,Yao Guocheng

Strategic Study of CAE 2011, Volume 13, Issue 3,   Pages 4-11

Abstract: The paper introduced the relationship between structure and property of flotation reagents, and discussedthe hisftory and new progress on molecular design of flotation reagents.

Keywords： mineral processing     flotation reagents     structure and property     molecular design    

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Molecular Structure of Feeds in Relation to Nutrient Utilization and Availability in Animals: A Novel

Peiqiang Yu, Luciana L. Prates

Engineering 2017, Volume 3, Issue 5,   Pages 726-730 doi: 10.1016/J.ENG.2017.03.007

Abstract: shows the potential of advanced synchrotron-based bioanalytical technology for studying the effects of moleculartechnology that, unlike traditional wet chemistry methods, does not damage or destroy the inherent molecularstructure of the feed.synchrotron light (which is a million times brighter than sunlight) can be used to explore the inherent structureof biological tissue at cellular and molecular levels at ultra-high spatial resolutions.

Keywords： Inherent molecular structure     Synchrotron radiation applications     Molecular nutrition     Feed science technology     Molecular imaging     Nutrient digestion and absorption    

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Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ protein

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 2, doi: 10.1007/s11783-023-1615-2

Abstract:

● B[a]P, nicotine and phenanthrene molecules altered the secondary structure

Keywords： Polycyclic aromatic hydrocarbons     Nicotine     toxicology     Aβ42 peptide     Alzheimer’s disease     Molecular    

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Crk-associated substrate, vascular smooth muscle and hypertension

TANG Dale

Frontiers of Medicine 2008, Volume 2, Issue 4,   Pages 323-331 doi: 10.1007/s11684-008-0062-6

Abstract: In this review, the molecular structure and protein interactions of the CAS family members are summarized

Keywords： Contraction stimulation     phosphatase-proline     molecular structure     discovered     hypertension    

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Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 257-262 doi: 10.1007/s11705-009-0270-x

Abstract: In this research, molecular dynamics (MD)simulations were used to study the transport properties of smallThe condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force fieldcoefficients were obtained from MD (NVT ensemble) and the relationship between gas permeability; the chemical structurediffusion coefficient increased as the FFV increases, which is in accordance with the analysis of the small molecular

Keywords： diffusion     atomistic simulation     permeability     chemical structure     relationship    

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 1,   Pages 1-3 doi: 10.1007/s11705-021-2134-y

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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 168-182 doi: 10.1007/s11705-021-2056-8

Abstract: In this work, computer-aided molecular design tools were developed to design optimal solvents to upgradeAs different property prediction models consist different levels of structural information, molecularDue to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular

Keywords： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 150-156 doi: 10.1007/s11684-013-0267-1

Abstract: Great efforts have been made to incorporate new information about the molecular landscape of gliomas

Keywords： malignant glioma     molecular biomarker     IDH1     MGMT     molecular classification    

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Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Frontiers of Medicine 2013, Volume 7, Issue 2,   Pages 147-149 doi: 10.1007/s11684-013-0274-2

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Advances in Molecular Electronics: A Brief Review Review

Paven Thomas Mathew, Fengzhou Fang

Engineering 2018, Volume 4, Issue 6,   Pages 760-771 doi: 10.1016/j.eng.2018.11.001

Abstract:

The field of molecular electronics, also known as moletronics, deals with the assembly of molecularNovel research has been performed in developing electrical-equivalent molecular components.Since there is a need to reduce the size of the silicon chip, attaining such technology at the molecularAlthough the experimental verification and modeling of molecular devices present a daunting task, vitalThis article combines an overview of various molecular components, such as molecular transistors, diodes

Keywords： Moletronics     Molecular transistor     Molecular diode     Molecular capacitor     Molecular wire     Graphene    

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 250-256 doi: 10.1007/s11705-009-0281-7

Abstract: According to the elemental analysis, molecular weight and H-NMR data, average molecular structures ofconformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by moleculardynamic simulation, and the molecular size was gotten via the radius of gyration analysis.With molecular weight increasing, the molecular size in vacuum and toluene solution also increased.Thus, the molecular size in toluene solution was larger than that in vacuum.

Keywords： dynamic simulation     molecular dynamic     behavior     molecule     Adsorption Chromatography    

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Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 11, doi: 10.1007/s11783-023-1740-y

Abstract:

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

Keywords： Fluorinated alcohol     Carbon nanotube     Molecular simulation     Fluorine modified    

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Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 4,   Pages 456-463 doi: 10.1007/s11705-013-1357-y

Abstract: adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular

Keywords： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

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Title Author Date Type Operation

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

Journal Article

Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

Journal Article

A dream of flotation reagents—study on relationship between structure and property of flotation reagentsand molecular design

Wang Dianzuo,Yao Guocheng

Journal Article

Molecular Structure of Feeds in Relation to Nutrient Utilization and Availability in Animals: A Novel

Peiqiang Yu, Luciana L. Prates

Journal Article

Effect of ambient polycyclic aromatic hydrocarbons and nicotine on the structure of Aβ protein

Journal Article

Crk-associated substrate, vascular smooth muscle and hypertension

TANG Dale

Journal Article

Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

Journal Article

Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

Journal Article

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

Journal Article

Progress on molecular biomarkers and classification of malignant gliomas

Chuanbao Zhang, Zhaoshi Bao, Wei Zhang, Tao Jiang

Journal Article

Molecular classification and molecular targeted therapy of cancer

Miao Xu, Jianyong Shao, Yixin Zeng

Journal Article

Advances in Molecular Electronics: A Brief Review

Paven Thomas Mathew, Fengzhou Fang

Journal Article

Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

Journal Article

Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

Journal Article

Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

Journal Article